Basic information
- CAS
175203-24-4- Standard SMILES
Cc1nn(Cc2cccc(C(=O)O)c2)c(C)c1Br- InChIKey
HSTGVTRSHDNWHK-UHFFFAOYSA-N- Molecular formula
- C13H13BrN2O2
- Average molar mass
- 309.16 g/mol
- Monoisotopic mass
- 308.01604
Names & identifiers
- Preferred name
- 3-((4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl)benzoic acid
- IUPAC
- 3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acid
- English name
- 3-(4-BROMO-3,5-DIMETHYL-PYRAZOL-1-YLMETHYL)-BENZOIC ACID
- Molecular formula
- C13H13BrN2O2
- Molecular weight
- 309.16
Names & synonyms
175203-24-43-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoic acid3-((4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)methyl)benzoic acidDTXSID30353096RefChem:272956DTXCID80304159630-319-63-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]benzoic acidMFCD000680483-[(4-bromo-3,5-dimethyl-1h-pyrazol-1-yl)methyl]-benzoic acidbenzoic acid, 3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-3-[(4-bromo-3,5-dimethylpyrazolyl)methyl]benzoic acid
Show more names
STK064217AKOS B001012AKOS PAO-0087BUTTPARK 94\04-88ART-CHEM-BB B0010123-[(4-bromo-3,5-dimethyl-1-pyrazolyl)methyl]benzoic acid
3-(4-Bromo-3,5-dimethyl-pyrazol-1-ylmethyl)-benzoic acidMaybridge1_004850Oprea1_061585AK-968/37166221SCHEMBL6890176HMS555E10ALBB-012520BBL013553
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 313
Physicochemical properties
- Melting point
- 226 · 226-228
- Boiling point
- 479.2 · 479.2±45.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 4.11 · 4.11±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Hazard Codes
- Xi
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Suppliers6 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…